Liquid Water at Coupled Cluster Accuracy

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• Professor Dominik Marx, Ruhr-University Bochum
• Wednesday 21 February 2024, 14:30-15:30
• Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

If you have a question about this talk, please contact Lisa Masters.

I will focus on our recent methodological advances that allow us to perform converged path integral simulations of condensed phase systems at coupled cluster accuracy as demonstrated for liquid water. This progress is enabled by generating many-body interactions in the framework of high-dimensional neural network potentials that have been trained based on CCSD (T) electronic structure calculations of finite systems, thus transferring “Gold Standard” quantum-chemical accuracy from the gas to the liquid phase. I will show how that Coupled Cluster Molecular Dynamics method, CCMD , can be applied to quantify H/D isotope effects on key structural and dynamical properties of water, thereby resolving ongoing controversies.

This talk is part of the Theory - Chemistry Research Interest Group series.

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• All Talks (aka the CURE list)
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